mdtraj conda recipe

{% set name = "mdtraj" %}

{% set version = "1.9.1" %}

{% set sha256 = "ca1ae07c5f5ce59940a48388ac9b098f8e22743b5f3ed3f46d5e3d1317b06282" %}

package:

  name: {{ name|lower }}

  version: {{ version }}

source:

  git_url: https://github.com/lilleswing/mdtraj.git

  git_tag: flags-191

build:

  number: 1

  script: python setup.py install --single-version-externally-managed --record record.txt

  entry_points:

    - mdconvert = mdtraj.scripts.mdconvert:entry_point

    - mdinspect = mdtraj.scripts.mdinspect:entry_point

requirements:

  build:

    - python

    - setuptools

    - cython

    - numpy 1.8.*  # [not (win and (py35 or py36))]

    - numpy 1.9.*  # [win and py35]

    - numpy 1.11.*  # [win and py36]

    - zlib 1.2.11

    - msinttypes  # [win and py27]

  run:

    - python

    - setuptools

    - numpy >=1.8  # [not (win and (py35 or py36))]

    - numpy >=1.9  # [win and py35]

    - numpy >=1.11  # [win and py36]

    - scipy

    - pandas

    - pytables

    - zlib 1.2.11

test:

  imports:

    - mdtraj

  commands:

    - mdconvert -h

    - mdinspect -h

    - conda inspect linkages -p $PREFIX $PKG_NAME  # [not win]

    - conda inspect objects -p $PREFIX $PKG_NAME  # [osx]

about:

  home: https://github.com/mdtraj/mdtraj

  license: LGPL-2.1

  summary: "A modern, open library for the analysis of molecular dynamics trajectories"

  description: |

    MDTraj is a python library that allows users to manipulate molecular dynamics

    (MD) trajectories and perform a variety of analyses, including fast RMSD,

    solvent accessible surface area, hydrogen bonding, etc. A highlight of MDTraj

    is the wide variety of molecular dynamics trajectory file formats which are

    supported, including RCSB pdb, GROMACS xtc, tng, and trr, CHARMM / NAMD dcd, AMBER

    binpos, AMBER NetCDF, AMBER mdcrd, TINKER arc and MDTraj HDF5.

  doc_url: http://mdtraj.org/

  dev_url: https://github.com/mdtraj/mdtraj

extra:

  recipe-maintainers:

    - rmcgibbo

    - mpharrigan